13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane

C33H39F2N3S3 — CID 45102198

IUPAC13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane
SMILESFc1cc(F)cc(C2=NN(c3ccccc3)C(c3ccc(N4CCCSCCCSCCCSCCC4)cc3)C2)c1
InChIInChI=1S/C33H39F2N3S3/c34-28-22-27(23-29(35)24-28)32-25-33(38(36-32)31-8-2-1-3-9-31)26-10-12-30(13-11-26)37-14-4-16-39-18-6-20-41-21-7-19-40-17-5-15-37/h1-3,8-13,22-24,33H,4-7,14-21,25H2
InChIKeyNQWPWFNSWLTSPG-UHFFFAOYSA-N
MW611.89 g/mol
LogP8.90
Rot. Bonds4

About 13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane

13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane (PubChem CID 45102198) has the molecular formula C33H39F2N3S3 and a molecular weight of 611.89 g/mol. Its IUPAC name is 13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane.

Molecular Properties

Compound Name13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane
PubChem CID45102198
Molecular FormulaC33H39F2N3S3
Molecular Weight611.89 g/mol
Exact Mass611.23
IUPAC Name13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane
SMILESFc1cc(F)cc(C2=NN(c3ccccc3)C(c3ccc(N4CCCSCCCSCCCSCCC4)cc3)C2)c1
InChIInChI=1S/C33H39F2N3S3/c34-28-22-27(23-29(35)24-28)32-25-33(38(36-32)31-8-2-1-3-9-31)26-10-12-30(13-11-26)37-14-4-16-39-18-6-20-41-21-7-19-40-17-5-15-37/h1-3,8-13,22-24,33H,4-7,14-21,25H2
InChIKeyNQWPWFNSWLTSPG-UHFFFAOYSA-N
XLogP8.90
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.89
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane?
The IUPAC name of 13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane (CID 45102198) is 13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane.
What is the SMILES notation for 13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane?
The canonical SMILES for 13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane is Fc1cc(F)cc(C2=NN(c3ccccc3)C(c3ccc(N4CCCSCCCSCCCSCCC4)cc3)C2)c1.
What is the InChIKey of 13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane?
The InChIKey is NQWPWFNSWLTSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N3S3/c34-28-22-27(23-29(35)24-28)32-25-33(38(36-32)31-8-2-1-3-9-31)26-10-12-30(13-11-26)37-14-4-16-39-18-6-20-41-21-7-19-40-17-5-15-37/h1-3,8-13,22-24,33H,4-7,14-21,25H2.
What are the key properties of 13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane?
13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane has a molecular weight of 611.89 g/mol, XLogP of 8.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[5-(3,5-difluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-1,5,9-trithia-13-azacyclohexadecane is sourced from PubChem (CID 45102198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).